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    CAS 681260-04-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 681260-04-8, (1r,2s)-methyl 1-amino-2-vinylcyclopropanecarboxylate, Schembl1952619, Dtxsid30463301, Zinc39083068, Akos006351636
    Molecular Formula
    C7H11NO2
    Molecular Weight
    141.17  g/mol
    InChI Key
    HEPZUSCSZCGDFO-IYSWYEEDSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate
    2.1.2 InChI
    InChI=1S/C7H11NO2/c1-3-5-4-7(5,8)6(9)10-2/h3,5H,1,4,8H2,2H3/t5-,7-/m1/s1
    2.1.3 InChI Key
    HEPZUSCSZCGDFO-IYSWYEEDSA-N
    2.1.4 Canonical SMILES
    COC(=O)C1(CC1C=C)N
    2.1.5 Isomeric SMILES
    COC(=O)[C@]1(C[C@H]1C=C)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 681260-04-8

    2. (1r,2s)-methyl 1-amino-2-vinylcyclopropanecarboxylate

    3. Schembl1952619

    4. Dtxsid30463301

    5. Zinc39083068

    6. Akos006351636

    7. 522a072

    8. 1-amino-2-vinyl-cyclopropanecarboxylic Acid Methyl Ester

    9. (1r,2s)-1-amino-2-vinylcyclopropanecarboxylic Acid Methyl Ester

    10. 1-amino-2alpha-vinylcyclopropane-1alpha-carboxylic Acid Methyl Ester

    11. Cyclopropanecarboxylic Acid,1-amino-2-ethenyl-,methyl Ester,(1r,2s)-

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 141.17 g/mol
    Molecular Formula C7H11NO2
    XLogP30.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass141.078978594 g/mol
    Monoisotopic Mass141.078978594 g/mol
    Topological Polar Surface Area52.3 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity178
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1